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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
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#$URL: svn://www.crystallography.net/cod/cif/1/51/91/1519136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519136
loop_
_publ_author_name
'Bochmann, Manfred'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C13H27HfSi2, C19H3BF15, C7H8
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1200
_journal_year                    1994
_chemical_formula_moiety         'C13 H27 Hf Si2, C19 H3 B F15, C7 H8 '
_chemical_formula_sum            'C39 H38 B F15 Hf Si2'
_chemical_formula_weight         1037.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.06(4)
_cell_angle_beta                 95.64(5)
_cell_angle_gamma                105.50(3)
_cell_formula_units_Z            2
_cell_length_a                   11.289(7)
_cell_length_b                   12.891(8)
_cell_length_c                   14.531(8)
_cell_measurement_temperature    120(2)
_cell_volume                     2013(2)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8731
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.749
_exptl_absorpt_correction_T_max  0.5028
_exptl_absorpt_correction_T_min  0.4378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R.H.Blessing, 1995, 1997)'
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5010
_reflns_number_total             5678
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1200.cif
_cod_data_source_block           94src242
_cod_depositor_comments
;
Citation :
Bochmann, Manfred and Coles, Simon J. and Hursthouse, Michael B. (1994) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1200)

http://ecrystals.chem.soton.ac.uk/1200/
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.08082(2) 0.76266(2) 0.332319(17) 0.01850(11) Uani 1 1 d . . .
Si1 Si 0.32606(16) 0.59591(15) 0.37727(12) 0.0222(4) Uani 1 1 d . . .
Si2 Si 0.32775(16) 1.04732(15) 0.33153(12) 0.0223(4) Uani 1 1 d . . .
F1 F 0.9672(3) 0.0516(3) 0.1300(2) 0.0260(9) Uani 1 1 d . . .
F2 F 1.1616(3) 0.0710(3) 0.0401(3) 0.0305(9) Uani 1 1 d . . .
F3 F 1.2734(3) 0.2645(3) -0.0193(2) 0.0301(9) Uani 1 1 d . . .
F4 F 1.1847(3) 0.4372(3) 0.0144(3) 0.0306(9) Uani 1 1 d . . .
F5 F 0.9882(3) 0.4205(3) 0.1044(2) 0.0234(8) Uani 1 1 d . . .
F6 F 0.7117(3) 0.0910(3) 0.0219(2) 0.0247(9) Uani 1 1 d . . .
F7 F 0.5545(3) -0.1071(3) 0.0089(3) 0.0325(10) Uani 1 1 d . . .
F8 F 0.5191(4) -0.2106(3) 0.1654(3) 0.0409(11) Uani 1 1 d . . .
F9 F 0.6477(4) -0.1102(3) 0.3328(3) 0.0419(11) Uani 1 1 d . . .
F10 F 0.8054(4) 0.0846(3) 0.3459(2) 0.0355(10) Uani 1 1 d . . .
F11 F 0.6822(3) 0.2741(3) 0.3119(2) 0.0305(9) Uani 1 1 d . . .
F12 F 0.4998(4) 0.3625(3) 0.2786(3) 0.0373(10) Uani 1 1 d . . .
F13 F 0.4499(3) 0.4266(3) 0.1100(3) 0.0341(10) Uani 1 1 d . . .
F14 F 0.5890(3) 0.3940(3) -0.0290(2) 0.0308(9) Uani 1 1 d . . .
F15 F 0.7764(3) 0.3096(3) 0.0021(2) 0.0242(8) Uani 1 1 d . . .
B1 B 0.8523(7) 0.2280(6) 0.1893(5) 0.0189(16) Uani 1 1 d . . .
C1 C 0.9374(6) 0.2811(5) 0.2881(4) 0.0262(16) Uani 1 1 d . . .
H1A H 0.8863 0.2688 0.3390 0.039 Uiso 1 1 calc R . .
H1B H 0.9720 0.3593 0.2870 0.039 Uiso 1 1 calc R . .
H1C H 1.0051 0.2473 0.2977 0.039 Uiso 1 1 calc R . .
C2 C 0.9592(5) 0.2325(5) 0.1177(4) 0.0158(14) Uani 1 1 d . . .
C3 C 1.0132(6) 0.1504(5) 0.0996(4) 0.0200(15) Uani 1 1 d . . .
C4 C 1.1171(6) 0.1574(5) 0.0539(4) 0.0202(15) Uani 1 1 d . . .
C5 C 1.1760(6) 0.2530(5) 0.0243(4) 0.0218(15) Uani 1 1 d . . .
C6 C 1.1296(5) 0.3418(5) 0.0415(4) 0.0214(15) Uani 1 1 d . . .
C7 C 1.0240(6) 0.3292(5) 0.0871(4) 0.0189(14) Uani 1 1 d . . .
C8 C 0.7642(5) 0.1005(5) 0.1848(4) 0.0189(14) Uani 1 1 d . . .
C9 C 0.6974(6) 0.0446(5) 0.1026(4) 0.0195(14) Uani 1 1 d . . .
C10 C 0.6175(6) -0.0580(5) 0.0922(4) 0.0225(15) Uani 1 1 d . . .
C11 C 0.5999(6) -0.1101(5) 0.1716(5) 0.0278(16) Uani 1 1 d . . .
C12 C 0.6632(6) -0.0603(5) 0.2552(4) 0.0240(15) Uani 1 1 d . . .
C13 C 0.7430(6) 0.0426(5) 0.2606(4) 0.0229(15) Uani 1 1 d . . .
C14 C 0.7463(6) 0.2910(5) 0.1608(4) 0.0185(14) Uani 1 1 d . . .
C15 C 0.6690(6) 0.3080(5) 0.2263(4) 0.0241(15) Uani 1 1 d . . .
C16 C 0.5711(6) 0.3509(5) 0.2109(5) 0.0256(16) Uani 1 1 d . . .
C17 C 0.5433(6) 0.3817(5) 0.1252(5) 0.0258(16) Uani 1 1 d . . .
C18 C 0.6155(6) 0.3677(5) 0.0563(4) 0.0216(15) Uani 1 1 d . . .
C19 C 0.7126(6) 0.3235(5) 0.0760(4) 0.0217(15) Uani 1 1 d . . .
C20 C 0.2831(6) 0.7281(5) 0.3879(4) 0.0214(15) Uani 1 1 d . . .
C21 C 0.2424(5) 0.7757(5) 0.4651(4) 0.0217(15) Uani 1 1 d . . .
H21 H 0.2195 0.7411 0.5183 0.026 Uiso 1 1 calc R . .
C22 C 0.2404(6) 0.8828(5) 0.4517(4) 0.0208(15) Uani 1 1 d . . .
H22 H 0.2157 0.9312 0.4939 0.025 Uiso 1 1 calc R . .
C23 C 0.2817(5) 0.9055(5) 0.3644(4) 0.0178(14) Uani 1 1 d . . .
C24 C 0.3091(5) 0.8100(5) 0.3264(4) 0.0188(14) Uani 1 1 d . . .
H24 H 0.3401 0.8018 0.2685 0.023 Uiso 1 1 calc R . .
C25 C 0.2658(7) 0.5179(6) 0.2607(5) 0.0338(18) Uani 1 1 d . . .
H25A H 0.1753 0.5020 0.2509 0.051 Uiso 1 1 calc R . .
H25B H 0.2891 0.4499 0.2571 0.051 Uiso 1 1 calc R . .
H25C H 0.3012 0.5608 0.2125 0.051 Uiso 1 1 calc R . .
C26 C 0.2659(7) 0.5168(6) 0.4725(5) 0.0393(19) Uani 1 1 d . . .
H26A H 0.1751 0.4936 0.4620 0.059 Uiso 1 1 calc R . .
H26B H 0.2936 0.5623 0.5325 0.059 Uiso 1 1 calc R . .
H26C H 0.2973 0.4529 0.4730 0.059 Uiso 1 1 calc R . .
C27 C 0.4982(6) 0.6305(6) 0.3910(6) 0.042(2) Uani 1 1 d . . .
H27A H 0.5299 0.6799 0.3458 0.064 Uiso 1 1 calc R . .
H27B H 0.5240 0.5642 0.3801 0.064 Uiso 1 1 calc R . .
H27C H 0.5315 0.6659 0.4543 0.064 Uiso 1 1 calc R . .
C28 C 0.2025(7) 1.1146(6) 0.3434(5) 0.0376(19) Uani 1 1 d . . .
H28A H 0.2319 1.1903 0.3314 0.056 Uiso 1 1 calc R . .
H28B H 0.1796 1.1123 0.4067 0.056 Uiso 1 1 calc R . .
H28C H 0.1300 1.0768 0.2984 0.056 Uiso 1 1 calc R . .
C29 C 0.3720(6) 1.0477(5) 0.2121(4) 0.0249(15) Uani 1 1 d . . .
H29A H 0.3927 1.1220 0.1957 0.037 Uiso 1 1 calc R . .
H29B H 0.3025 1.0019 0.1680 0.037 Uiso 1 1 calc R . .
H29C H 0.4441 1.0193 0.2094 0.037 Uiso 1 1 calc R . .
C30 C 0.4644(7) 1.1193(6) 0.4169(5) 0.0367(19) Uani 1 1 d . . .
H30A H 0.4390 1.1244 0.4794 0.055 Uiso 1 1 calc R . .
H30B H 0.4995 1.1923 0.4004 0.055 Uiso 1 1 calc R . .
H30C H 0.5269 1.0792 0.4161 0.055 Uiso 1 1 calc R . .
C31 C 0.0600(6) 0.6678(5) 0.1572(4) 0.0201(14) Uani 1 1 d . . .
H31 H 0.1062 0.6183 0.1419 0.024 Uiso 1 1 calc R . .
C32 C 0.1097(6) 0.7789(5) 0.1527(4) 0.0188(14) Uani 1 1 d . . .
H32 H 0.1891 0.8056 0.1333 0.023 Uiso 1 1 calc R . .
C33 C 0.0417(6) 0.8486(5) 0.1769(4) 0.0212(15) Uani 1 1 d . . .
H33 H 0.0757 0.9242 0.1753 0.025 Uiso 1 1 calc R . .
C34 C -0.0760(6) 0.8111(5) 0.2038(4) 0.0239(15) Uani 1 1 d . . .
H34 H -0.1203 0.8612 0.2214 0.029 Uiso 1 1 calc R . .
C35 C -0.1291(6) 0.7005(5) 0.2049(4) 0.0235(15) Uani 1 1 d . . .
C36 C -0.0578(6) 0.6303(5) 0.1844(4) 0.0208(15) Uani 1 1 d . . .
H36 H -0.0901 0.5552 0.1890 0.025 Uiso 1 1 calc R . .
C37 C -0.2586(6) 0.6577(6) 0.2292(5) 0.0323(17) Uani 1 1 d . . .
H37A H -0.3180 0.6421 0.1724 0.049 Uiso 1 1 calc R . .
H37B H -0.2772 0.7122 0.2725 0.049 Uiso 1 1 calc R . .
H37C H -0.2650 0.5911 0.2584 0.049 Uiso 1 1 calc R . .
C38 C -0.0041(6) 0.6046(6) 0.3853(5) 0.0334(19) Uani 1 1 d . . .
H38A H 0.0205 0.6109 0.4526 0.050 Uiso 1 1 calc R . .
H38B H 0.0247 0.5471 0.3538 0.050 Uiso 1 1 calc R . .
H38C H -0.0946 0.5867 0.3725 0.050 Uiso 1 1 calc R . .
C39 C -0.0295(6) 0.8520(6) 0.4122(5) 0.0323(17) Uani 1 1 d . . .
H39A H -0.1177 0.8227 0.3886 0.048 Uiso 1 1 calc R . .
H39B H -0.0024 0.9292 0.4045 0.048 Uiso 1 1 calc R . .
H39C H -0.0166 0.8430 0.4784 0.048 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C39 Hf1 C38 93.5(3) . .
C39 Hf1 C22 77.6(2) . .
C38 Hf1 C22 110.5(2) . .
C39 Hf1 C23 97.1(2) . .
C38 Hf1 C23 136.3(2) . .
C22 Hf1 C23 33.4(2) . .
C39 Hf1 C21 95.5(2) . .
C38 Hf1 C21 81.7(2) . .
C22 Hf1 C21 33.3(2) . .
C23 Hf1 C21 55.3(2) . .
C39 Hf1 C24 129.4(2) . .
C38 Hf1 C24 116.3(2) . .
C22 Hf1 C24 54.5(2) . .
C23 Hf1 C24 33.3(2) . .
C21 Hf1 C24 54.0(2) . .
C39 Hf1 C20 128.0(2) . .
C38 Hf1 C20 84.4(2) . .
C22 Hf1 C20 55.3(2) . .
C23 Hf1 C20 56.0(2) . .
C21 Hf1 C20 32.7(2) . .
C24 Hf1 C20 33.22(19) . .
C39 Hf1 C33 93.9(2) . .
C38 Hf1 C33 134.7(2) . .
C22 Hf1 C33 114.7(2) . .
C23 Hf1 C33 86.72(19) . .
C21 Hf1 C33 141.7(2) . .
C24 Hf1 C33 92.2(2) . .
C20 Hf1 C33 123.5(2) . .
C39 Hf1 C34 74.5(2) . .
C38 Hf1 C34 111.9(2) . .
C22 Hf1 C34 130.0(2) . .
C23 Hf1 C34 111.8(2) . .
C21 Hf1 C34 163.2(2) . .
C24 Hf1 C34 122.6(2) . .
C20 Hf1 C34 152.8(2) . .
C33 Hf1 C34 30.34(19) . .
C39 Hf1 C32 123.7(2) . .
C38 Hf1 C32 122.9(2) . .
C22 Hf1 C32 118.2(2) . .
C23 Hf1 C32 84.81(19) . .
C21 Hf1 C32 128.2(2) . .
C24 Hf1 C32 74.4(2) . .
C20 Hf1 C32 99.4(2) . .
C33 Hf1 C32 29.84(19) . .
C34 Hf1 C32 53.59(19) . .
C39 Hf1 C31 135.6(2) . .
C38 Hf1 C31 92.6(2) . .
C22 Hf1 C31 139.3(2) . .
C23 Hf1 C31 108.1(2) . .
C21 Hf1 C31 128.9(2) . .
C24 Hf1 C31 85.6(2) . .
C20 Hf1 C31 96.4(2) . .
C33 Hf1 C31 53.2(2) . .
C34 Hf1 C31 62.5(2) . .
C32 Hf1 C31 30.29(18) . .
C39 Hf1 C36 112.3(2) . .
C38 Hf1 C36 73.9(2) . .
C22 Hf1 C36 169.3(2) . .
C23 Hf1 C36 137.41(19) . .
C21 Hf1 C36 143.6(2) . .
C24 Hf1 C36 114.8(2) . .
C20 Hf1 C36 116.8(2) . .
C33 Hf1 C36 62.04(19) . .
C34 Hf1 C36 52.8(2) . .
C32 Hf1 C36 53.49(19) . .
C31 Hf1 C36 30.12(18) . .
C25 Si1 C27 108.3(4) . .
C25 Si1 C26 111.6(4) . .
C27 Si1 C26 109.8(4) . .
C25 Si1 C20 111.1(3) . .
C27 Si1 C20 107.1(3) . .
C26 Si1 C20 108.8(3) . .
C29 Si2 C30 109.8(3) . .
C29 Si2 C28 111.0(3) . .
C30 Si2 C28 109.2(4) . .
C29 Si2 C23 110.9(3) . .
C30 Si2 C23 104.5(3) . .
C28 Si2 C23 111.3(3) . .
C1 B1 C14 112.8(5) . .
C1 B1 C2 101.6(5) . .
C14 B1 C2 115.9(5) . .
C1 B1 C8 116.5(5) . .
C14 B1 C8 101.1(5) . .
C2 B1 C8 109.5(5) . .
B1 C1 H1A 109.5 . .
B1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
B1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 111.9(6) . .
C3 C2 B1 124.0(6) . .
C7 C2 B1 122.5(6) . .
F1 C3 C2 120.2(6) . .
F1 C3 C4 113.8(5) . .
C2 C3 C4 126.0(6) . .
F2 C4 C5 119.6(6) . .
F2 C4 C3 120.5(6) . .
C5 C4 C3 119.9(6) . .
F3 C5 C4 122.7(6) . .
F3 C5 C6 118.9(6) . .
C4 C5 C6 118.3(6) . .
F4 C6 C5 120.5(6) . .
F4 C6 C7 120.5(6) . .
C5 C6 C7 119.0(6) . .
F5 C7 C2 120.0(5) . .
F5 C7 C6 115.1(5) . .
C2 C7 C6 124.9(6) . .
C9 C8 C13 113.1(6) . .
C9 C8 B1 121.2(5) . .
C13 C8 B1 125.6(6) . .
F6 C9 C10 114.9(5) . .
F6 C9 C8 119.3(5) . .
C10 C9 C8 125.8(6) . .
F7 C10 C9 122.2(6) . .
F7 C10 C11 120.2(6) . .
C9 C10 C11 117.6(6) . .
C12 C11 F8 120.2(6) . .
C12 C11 C10 119.9(6) . .
F8 C11 C10 119.9(6) . .
F9 C12 C11 120.6(6) . .
F9 C12 C13 120.0(6) . .
C11 C12 C13 119.5(6) . .
F10 C13 C12 115.6(6) . .
F10 C13 C8 120.3(6) . .
C12 C13 C8 124.1(6) . .
C19 C14 C15 111.6(6) . .
C19 C14 B1 129.7(6) . .
C15 C14 B1 118.5(5) . .
F11 C15 C16 114.3(6) . .
F11 C15 C14 120.2(6) . .
C16 C15 C14 125.4(6) . .
F12 C16 C15 121.1(6) . .
F12 C16 C17 119.0(6) . .
C15 C16 C17 119.9(6) . .
F13 C17 C16 120.5(6) . .
F13 C17 C18 121.1(6) . .
C16 C17 C18 118.4(6) . .
F14 C18 C17 120.1(6) . .
F14 C18 C19 120.9(6) . .
C17 C18 C19 119.0(6) . .
F15 C19 C18 114.7(5) . .
F15 C19 C14 119.6(6) . .
C18 C19 C14 125.7(6) . .
C21 C20 C24 105.5(6) . .
C21 C20 Si1 127.4(5) . .
C24 C20 Si1 126.1(5) . .
C21 C20 Hf1 72.5(4) . .
C24 C20 Hf1 72.8(3) . .
Si1 C20 Hf1 128.4(3) . .
C20 C21 C22 109.9(5) . .
C20 C21 Hf1 74.8(3) . .
C22 C21 Hf1 72.7(3) . .
C20 C21 H21 125.0 . .
C22 C21 H21 125.0 . .
Hf1 C21 H21 119.2 . .
C21 C22 C23 108.4(6) . .
C21 C22 Hf1 74.1(3) . .
C23 C22 Hf1 74.0(3) . .
C21 C22 H22 125.8 . .
C23 C22 H22 125.8 . .
Hf1 C22 H22 118.1 . .
C22 C23 C24 105.8(6) . .
C22 C23 Si2 122.1(5) . .
C24 C23 Si2 130.1(5) . .
C22 C23 Hf1 72.6(3) . .
C24 C23 Hf1 73.9(3) . .
Si2 C23 Hf1 130.7(3) . .
C23 C24 C20 110.3(6) . .
C23 C24 Hf1 72.8(3) . .
C20 C24 Hf1 74.0(3) . .
C23 C24 H24 124.8 . .
C20 C24 H24 124.8 . .
Hf1 C24 H24 120.0 . .
Si1 C25 H25A 109.5 . .
Si1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
Si1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si1 C26 H26A 109.5 . .
Si1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si1 C27 H27A 109.5 . .
Si1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si2 C28 H28A 109.5 . .
Si2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si2 C29 H29A 109.5 . .
Si2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si2 C30 H30A 109.5 . .
Si2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 119.5(6) . .
C36 C31 Hf1 75.2(4) . .
C32 C31 Hf1 74.7(4) . .
C36 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
Hf1 C31 H31 121.0 . .
C33 C32 C31 118.9(6) . .
C33 C32 Hf1 73.9(4) . .
C31 C32 Hf1 75.0(3) . .
C33 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
Hf1 C32 H32 121.9 . .
C32 C33 C34 121.5(6) . .
C32 C33 Hf1 76.3(4) . .
C34 C33 Hf1 75.8(4) . .
C32 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
Hf1 C33 H33 119.6 . .
C35 C34 C33 120.4(6) . .
C35 C34 Hf1 78.0(4) . .
C33 C34 Hf1 73.9(4) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
Hf1 C34 H34 119.3 . .
C34 C35 C36 117.9(6) . .
C34 C35 C37 121.3(6) . .
C36 C35 C37 120.8(6) . .
C34 C35 Hf1 72.3(4) . .
C36 C35 Hf1 72.9(3) . .
C37 C35 Hf1 124.5(4) . .
C35 C36 C31 121.6(6) . .
C35 C36 Hf1 77.4(4) . .
C31 C36 Hf1 74.6(3) . .
C35 C36 H36 119.2 . .
C31 C36 H36 119.2 . .
Hf1 C36 H36 119.7 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Hf1 C38 H38A 109.5 . .
Hf1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Hf1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Hf1 C39 H39A 109.5 . .
Hf1 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Hf1 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 C39 2.245(7) .
Hf1 C38 2.245(7) .
Hf1 C22 2.464(6) .
Hf1 C23 2.482(6) .
Hf1 C21 2.483(6) .
Hf1 C24 2.496(6) .
Hf1 C20 2.512(6) .
Hf1 C33 2.652(6) .
Hf1 C34 2.676(6) .
Hf1 C32 2.681(6) .
Hf1 C31 2.684(6) .
Hf1 C36 2.692(6) .
Si1 C25 1.858(7) .
Si1 C27 1.860(7) .
Si1 C26 1.865(7) .
Si1 C20 1.890(7) .
Si2 C29 1.852(6) .
Si2 C30 1.853(7) .
Si2 C28 1.860(8) .
Si2 C23 1.880(7) .
F1 C3 1.370(7) .
F2 C4 1.346(7) .
F3 C5 1.303(7) .
F4 C6 1.334(7) .
F5 C7 1.355(7) .
F6 C9 1.366(7) .
F7 C10 1.352(7) .
F8 C11 1.361(7) .
F9 C12 1.349(7) .
F10 C13 1.353(7) .
F11 C15 1.361(7) .
F12 C16 1.355(7) .
F13 C17 1.342(7) .
F14 C18 1.341(7) .
F15 C19 1.376(7) .
B1 C1 1.630(9) .
B1 C14 1.657(9) .
B1 C2 1.662(9) .
B1 C8 1.670(9) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.375(9) .
C2 C7 1.399(8) .
C3 C4 1.390(9) .
C4 C5 1.362(9) .
C5 C6 1.395(9) .
C6 C7 1.400(9) .
C8 C9 1.378(8) .
C8 C13 1.389(9) .
C9 C10 1.374(9) .
C10 C11 1.390(9) .
C11 C12 1.358(9) .
C12 C13 1.381(9) .
C14 C19 1.386(9) .
C14 C15 1.395(9) .
C15 C16 1.370(9) .
C16 C17 1.372(9) .
C17 C18 1.381(9) .
C18 C19 1.381(9) .
C20 C21 1.406(9) .
C20 C24 1.432(8) .
C21 C22 1.417(9) .
C21 H21 0.9500 .
C22 C23 1.421(9) .
C22 H22 0.9500 .
C23 C24 1.426(9) .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.397(9) .
C31 C32 1.402(9) .
C31 H31 0.9500 .
C32 C33 1.374(9) .
C32 H32 0.9500 .
C33 C34 1.394(9) .
C33 H33 0.9500 .
C34 C35 1.393(9) .
C34 H34 0.9500 .
C35 C36 1.395(9) .
C35 C37 1.507(9) .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
